3-azido-5-(azidomethyl)-N-[11-[3-hydroxy-2-(1-hydroxyethyl)-1-methyl-5-oxo-2H-pyrrol-4-yl]-11-oxoundecyl]benzamide

C26H36N8O5 — CID 78134011

IUPAC3-azido-5-(azidomethyl)-N-[11-[3-hydroxy-2-(1-hydroxyethyl)-1-methyl-5-oxo-2H-pyrrol-4-yl]-11-oxoundecyl]benzamide
SMILESCC(O)C1C(O)=C(C(=O)CCCCCCCCCCNC(=O)c2cc(CN=[N+]=[N-])cc(N=[N+]=[N-])c2)C(=O)N1C
InChIInChI=1S/C26H36N8O5/c1-17(35)23-24(37)22(26(39)34(23)2)21(36)11-9-7-5-3-4-6-8-10-12-29-25(38)19-13-18(16-30-32-27)14-20(15-19)31-33-28/h13-15,17,23,35,37H,3-12,16H2,1-2H3,(H,29,38)
InChIKeyGDOTZMUAPQTPNE-UHFFFAOYSA-N
MW540.63 g/mol
LogP5.28
Rot. Bonds17

About 3-azido-5-(azidomethyl)-N-[11-[3-hydroxy-2-(1-hydroxyethyl)-1-methyl-5-oxo-2H-pyrrol-4-yl]-11-oxoundecyl]benzamide

3-azido-5-(azidomethyl)-N-[11-[3-hydroxy-2-(1-hydroxyethyl)-1-methyl-5-oxo-2H-pyrrol-4-yl]-11-oxoundecyl]benzamide (PubChem CID 78134011) has the molecular formula C26H36N8O5 and a molecular weight of 540.63 g/mol. Its IUPAC name is 3-azido-5-(azidomethyl)-N-[11-[3-hydroxy-2-(1-hydroxyethyl)-1-methyl-5-oxo-2H-pyrrol-4-yl]-11-oxoundecyl]benzamide.

Molecular Properties

Compound Name3-azido-5-(azidomethyl)-N-[11-[3-hydroxy-2-(1-hydroxyethyl)-1-methyl-5-oxo-2H-pyrrol-4-yl]-11-oxoundecyl]benzamide
PubChem CID78134011
Molecular FormulaC26H36N8O5
Molecular Weight540.63 g/mol
Exact Mass540.28
IUPAC Name3-azido-5-(azidomethyl)-N-[11-[3-hydroxy-2-(1-hydroxyethyl)-1-methyl-5-oxo-2H-pyrrol-4-yl]-11-oxoundecyl]benzamide
SMILESCC(O)C1C(O)=C(C(=O)CCCCCCCCCCNC(=O)c2cc(CN=[N+]=[N-])cc(N=[N+]=[N-])c2)C(=O)N1C
InChIInChI=1S/C26H36N8O5/c1-17(35)23-24(37)22(26(39)34(23)2)21(36)11-9-7-5-3-4-6-8-10-12-29-25(38)19-13-18(16-30-32-27)14-20(15-19)31-33-28/h13-15,17,23,35,37H,3-12,16H2,1-2H3,(H,29,38)
InChIKeyGDOTZMUAPQTPNE-UHFFFAOYSA-N
XLogP5.28
TPSA204.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-azido-5-(azidomethyl)-N-[(3-ethyl-5-methyltriazol-4-yl)methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-azido-5-(azidomethyl)-N-[11-[3-hydroxy-2-(1-hydroxyethyl)-1-methyl-5-oxo-2H-pyrrol-4-yl]-11-oxoundecyl]benzamide?
The IUPAC name of 3-azido-5-(azidomethyl)-N-[11-[3-hydroxy-2-(1-hydroxyethyl)-1-methyl-5-oxo-2H-pyrrol-4-yl]-11-oxoundecyl]benzamide (CID 78134011) is 3-azido-5-(azidomethyl)-N-[11-[3-hydroxy-2-(1-hydroxyethyl)-1-methyl-5-oxo-2H-pyrrol-4-yl]-11-oxoundecyl]benzamide.
What is the SMILES notation for 3-azido-5-(azidomethyl)-N-[11-[3-hydroxy-2-(1-hydroxyethyl)-1-methyl-5-oxo-2H-pyrrol-4-yl]-11-oxoundecyl]benzamide?
The canonical SMILES for 3-azido-5-(azidomethyl)-N-[11-[3-hydroxy-2-(1-hydroxyethyl)-1-methyl-5-oxo-2H-pyrrol-4-yl]-11-oxoundecyl]benzamide is CC(O)C1C(O)=C(C(=O)CCCCCCCCCCNC(=O)c2cc(CN=[N+]=[N-])cc(N=[N+]=[N-])c2)C(=O)N1C.
What is the InChIKey of 3-azido-5-(azidomethyl)-N-[11-[3-hydroxy-2-(1-hydroxyethyl)-1-methyl-5-oxo-2H-pyrrol-4-yl]-11-oxoundecyl]benzamide?
The InChIKey is GDOTZMUAPQTPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O5/c1-17(35)23-24(37)22(26(39)34(23)2)21(36)11-9-7-5-3-4-6-8-10-12-29-25(38)19-13-18(16-30-32-27)14-20(15-19)31-33-28/h13-15,17,23,35,37H,3-12,16H2,1-2H3,(H,29,38).
What are the key properties of 3-azido-5-(azidomethyl)-N-[11-[3-hydroxy-2-(1-hydroxyethyl)-1-methyl-5-oxo-2H-pyrrol-4-yl]-11-oxoundecyl]benzamide?
3-azido-5-(azidomethyl)-N-[11-[3-hydroxy-2-(1-hydroxyethyl)-1-methyl-5-oxo-2H-pyrrol-4-yl]-11-oxoundecyl]benzamide has a molecular weight of 540.63 g/mol, XLogP of 5.28, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-5-(azidomethyl)-N-[11-[3-hydroxy-2-(1-hydroxyethyl)-1-methyl-5-oxo-2H-pyrrol-4-yl]-11-oxoundecyl]benzamide is sourced from PubChem (CID 78134011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).